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ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-[4-(cyanomethyl)phenyl]acetamide | C16H13ClN2O

2-(4-Chlorophenyl)-N-[4-(cyanomethyl)phenyl]acetamide

  • Molecular FormulaC16H13ClN2O
  • Average mass284.740 Da
  • Monoisotopic mass284.071655 Da
  • ChemSpider ID587485

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-(4-Chlorophenyl)-N-[4-(cyanomethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-[4-(cyanométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-[4-(cyanmethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-N-[4-(cyanomethyl)phenyl]- [ACD/Index Name]
Acetamide, 2-(4-chlorophenyl)-N-(4-cyanomethylphenyl)-

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2877/0121252 [DBID]
EU-0053456 [DBID]
ZINC00037204 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 533.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.3±28.7 °C
Index of Refraction: 1.636
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.87
ACD/KOC (pH 5.5): 1249.95
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.87
ACD/KOC (pH 7.4): 1249.96
Polar Surface Area: 53 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 221.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.53E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  21.49
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.606 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.214E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0014
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1519  (months      )
   Biowin4 (Primary Survey Model) :   3.3433  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0238
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0266
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.27E-005 Pa (9.53E-008 mm Hg)
  Log Koa (Koawin est  ): 14.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  37.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8976 E-12 cm3/molecule-sec
      Half-Life =     1.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2845
      Log Koc:  3.454 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.626 (BCF = 42.31)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.846E+009  hours   (2.436E+008 days)
    Half-Life from Model Lake : 6.377E+010  hours   (2.657E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15e-005       25.9         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.279           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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